(2'S,3R)-5-methoxy-2'-[3-[[3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)-2-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

C30H30N6O6S — CID 166128544

IUPAC(2'S,3R)-5-methoxy-2'-[3-[[3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)-2-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4ncc(S(=O)(=O)N5CC6CCC(C5)O6)cc4OC)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C30H30N6O6S/c1-40-17-6-8-24-22(10-17)30(29(37)32-24)12-23(30)16-3-7-21-25(9-16)34-35-27(21)33-28-26(41-2)11-20(13-31-28)43(38,39)36-14-18-4-5-19(15-36)42-18/h3,6-11,13,18-19,23H,4-5,12,14-15H2,1-2H3,(H,32,37)(H2,31,33,34,35)/t18?,19?,23-,30-/m0/s1
InChIKeyTYJOLBATVWRDJW-ZPUNFBRDSA-N
MW602.67 g/mol
LogP3.65
Rot. Bonds7

About (2'S,3R)-5-methoxy-2'-[3-[[3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)-2-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3R)-5-methoxy-2'-[3-[[3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)-2-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 166128544) has the molecular formula C30H30N6O6S and a molecular weight of 602.67 g/mol. Its IUPAC name is (2'S,3R)-5-methoxy-2'-[3-[[3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)-2-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-5-methoxy-2'-[3-[[3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)-2-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID166128544
Molecular FormulaC30H30N6O6S
Molecular Weight602.67 g/mol
Exact Mass602.19
IUPAC Name(2'S,3R)-5-methoxy-2'-[3-[[3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)-2-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4ncc(S(=O)(=O)N5CC6CCC(C5)O6)cc4OC)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C30H30N6O6S/c1-40-17-6-8-24-22(10-17)30(29(37)32-24)12-23(30)16-3-7-21-25(9-16)34-35-27(21)33-28-26(41-2)11-20(13-31-28)43(38,39)36-14-18-4-5-19(15-36)42-18/h3,6-11,13,18-19,23H,4-5,12,14-15H2,1-2H3,(H,32,37)(H2,31,33,34,35)/t18?,19?,23-,30-/m0/s1
InChIKeyTYJOLBATVWRDJW-ZPUNFBRDSA-N
XLogP3.65
TPSA147.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.67
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2'S,3R)-5-methoxy-2'-[3-[[3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)-2-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-5-methoxy-2'-[3-[[3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)-2-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-5-methoxy-2'-[3-[[3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)-2-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 166128544) is (2'S,3R)-5-methoxy-2'-[3-[[3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)-2-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3R)-5-methoxy-2'-[3-[[3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)-2-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-5-methoxy-2'-[3-[[3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)-2-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4ncc(S(=O)(=O)N5CC6CCC(C5)O6)cc4OC)n[nH]c3c1)C(=O)N2.
What is the InChIKey of (2'S,3R)-5-methoxy-2'-[3-[[3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)-2-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is TYJOLBATVWRDJW-ZPUNFBRDSA-N. The full InChI is InChI=1S/C30H30N6O6S/c1-40-17-6-8-24-22(10-17)30(29(37)32-24)12-23(30)16-3-7-21-25(9-16)34-35-27(21)33-28-26(41-2)11-20(13-31-28)43(38,39)36-14-18-4-5-19(15-36)42-18/h3,6-11,13,18-19,23H,4-5,12,14-15H2,1-2H3,(H,32,37)(H2,31,33,34,35)/t18?,19?,23-,30-/m0/s1.
What are the key properties of (2'S,3R)-5-methoxy-2'-[3-[[3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)-2-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-5-methoxy-2'-[3-[[3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)-2-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 602.67 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-5-methoxy-2'-[3-[[3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)-2-pyridinyl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 166128544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).